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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2026-06-11 23:58 |
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Conference: Bucharest University Faculty of Physics 2026 Meeting
Section: Solid State Physics and Materials Science
Title:
Study of optoelectronic properties of SiO2/TiO2 and SiO2/HfO2 interfaces using Density Functional Theory simulations
Authors:
Diana MANEA(1,2,3) , Nicolae FILIPOIU(1,2,4), Mihaela COSINSCHI(1,2,3,4), Alaa ALLOSH(1,2,3), Calin-Andrei PANTIS-SIMUT(1,2,3), Amanda Teodora PREDA(1,2), C. VISAN(1), A. CONSTANTIN(1,2) and George Alexandru NEMNES(1,2,5)
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Affiliation:
(1) Horia Hulubei National Institute for Physics and Nuclear Engineering, Magurele-Ilfov 077126, Romania
(2) University of Bucharest, Faculty of Physics, Magurele-Ilfov 077125, Romania
(3) Faculty of Physics, Doctoral School of Physics, University of Bucharest, Atomistilor 405, Magurele, 077125, Ilfov, Romania.
(4) National Institute for Materials Physics, Magurele-Ilfov 077125, Romania
(5) Research Institute of the University of Bucharest (ICUB), 90 Panduri Street, Bucharest 050663, Romania
E-mail
diana.manea@nipne.ro
Keywords:
optical coatings, laser induced damage, optoelectronic properties, DFT, mixed oxides interfaces, SIESTA
Abstract:
The study of semiconductor thin films used as coatings for optical components in the context of high power laser irradiation holds significant interest, as it represents one of the main problems encountered in the operation of the high energy laser systems [1, 2, 3]. Ab initio calculations relying on DFT (density functional theory) are employed using SIESTA package [4] in order to investigate the potential influence on optoelectronic properties of film thickness and point defects resulted from deposition or subsequent ionization and thermal processes linked to laser induced damage (LID) in alternating SiO2/HfO2 and SiO2/TiO2 interfaces. Interfaces consisting of SiO2, TiO2 and HfO2 present highly desirable properties such as tunable refraction indices, transparency, mechanical and chemical stability, making them suitable for the design of optimal multilayer dielectric mirrors. Considering beta-crystoballite SiO2, anatase TiO2 and cubic HfO2 phases, interface structures were assembled. The bands structure and the partial density of states (PDOS), together with the optical profiles of the refractive indices and absorption coefficients, have been extracted for various pristine interfaces configurations varying in width, subsequently taking into account the effects of introduced point defects such as interstitial atoms, substitutions and vacancies. The following study will provide insight on the further optimisation of such heterostructures, followed by future experimental validation.
References:
[1] M. Jupe et al., Proc. SPIE 6403, Laser-Induced Damage in Optical Materials: 2006, 640311
[2] A. Bercea et al., Rom. J. Phys. 63, 606 (2018)
[3] P.G. Bleotu et al., High Power laser Sci. 12, e15 (2024)
[4] https://siesta-project.org/siesta/
Acknowledgement:
This work was supported by the Romanian Ministry of Research and Innovation under the project ELI-RO-OMP 3/2025.
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